[Wien] fold2Bloch installation problem.

Sat May 21 09:14:02 CEST 2016

Got it, Oleg. Thank you very much. Could successfully get the Tutorial_1 plots as suggested in the newly modified tutorial page. Will try now with my own calculations.

Best regards

Sanjeev

----------------------------------------------------------------
Dr. Sanjeev Kumar Srivastava
Associate Professor
Department of Physics
Indian Institute of Technology Kharagpur
Kharagpur 721302
India

Ph.:     0091-3222-283854 (Office)
         0091-3222-283855 (Residence)
Mobile:  0091-9735444091
------------------------------------------------------------------

----- Original Message -----
From: "Oleg Rubel" <orubel at lakeheadu.ca>
To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
Sent: Friday, May 20, 2016 10:25:54 PM
Subject: Re: [Wien] fold2Bloch installation problem.

I was able to reproduce the error, which apparently comes from the fact that the energy range (ERANGE variable) does not capture the data. The Fermi energy should also be adjusted to the actual value in the calculation. Couple of other things should be taken care of in the ubs_dots.m, such as ‘G’ variable. There is no way to get it universal for all calculations, so it is the responsibility of the user to set up %% Init. parameters section. The tutorial is now modified to strengthen those points.

Thank you for bringing this up
Oleg

> On May 20, 2016, at 08:23, Gavin Abo <gsabo at crimson.ua.edu> wrote:
> 
> No, as shown in Tutorial 1 [1,2], case.vector, case.struct, and case.klist are provided from the SCF calculation, where case.klist was created when it was renamed from case.klist_band.  That is what the following commands in the tutorial do (starting in the case directory):
> 
> mkdir f2b
> cp case.vector case.struct case.klist_band f2b
> cd f2b
> mv case.klist_band case.klist
> 
> Then, when you run fold2Bloch in the f2b directory (containing case.vector, case.struct, and case.klist) using the command:
> 
> ~/fold2Bloch/fold2Bloch -c case.vector 1:2:3
> 
> you should see that it creates case.f2b for the final plotting with the .m files.
> 
> Since ubs_dots.m looks like it will generate a different looking plot than that of ubs.m, the older ubs.m file is needed from the github repository [ https://github.com/rubel75/fold2Bloch/blob/821df9b0e0d76fa7b7e4f0e5846001f7fb3df57f/Utils/ubs.m ] in order to reproduce the plot shown in Tutorial 1.
> 
> Notice that .unfolded in the tutorial [1] should be changed to .f2b.
> 
> [1] https://github.com/rubel75/fold2Bloch/wiki/Tutorial-1:-Lattice-of-Hydrogen-atoms
> [2] http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14284.html
> 
> On 5/20/2016 12:56 AM, Dr. Sanjeev Kumar Srivastava wrote:
>> Dear Gavin/Maciej/All
>> 
>> Thank you very much for the help and the suggestion.
>> 
>> I have now installed the 2014a version of MatLab (earlier I had a lower version), but still have the same problem with ubs_dots.m. However, the ubs.m file provided by Gavin worked absolutely well. I really don't understand why I am having the problem with the former!
>> 
>> Certainly, I shall be waiting for Maciej's code.
>> 
>> However, at this stage, I would like to know which file (apart from the .struct and .klist_band) from a previous SCF calculation I should import to the directory where I want to do the fold2Bloch? If I understand right, I need to provide a .unfolded file, and then fold2Bloch creates a .f2b file for the final plotting. But I don't find any .unfolded file in a Wien2K calculation!
>> 
>> Best regards
>> 
>> Sanjeev
>> 
>> ----------------------------------------------------------------
>> Dr. Sanjeev Kumar Srivastava
>> Associate Professor
>> Department of Physics
>> Indian Institute of Technology Kharagpur
>> Kharagpur 721302
>> India
>> 
>> Ph.:     0091-3222-283854 (Office)
>>          0091-3222-283855 (Residence)
>> Mobile:  0091-9735444091
>> ------------------------------------------------------------------
>> 
>> ----- Original Message -----
>> From: "Maciej Polak" <maciej.polak at pwr.edu.pl>
>> To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
>> Sent: Thursday, May 19, 2016 6:12:26 PM
>> Subject: Re: [Wien] fold2Bloch installation problem.
>> 
>> Dear Sanjeev,
>> 
>> I looked through your ubs_dots.m file, and it looks fine. I never had
>> any problems with it, and I run it on two different versions of matlab
>> (2014a, 2012a (windows)). I copied your script and it works fine on both
>> versions as well. I tried making some common mistakes that you could
>> have made, but none gave me the errors you got. What version of matlab
>> are you running? Try one of those I mentioned, since they definitely
>> work. I'm sure one of your coworkers will have those versions, and for
>> this stage of unfolding you only need your unfolded file and the
>> ubs_dots.m, WIEN2k is no longer needed.
>> 
>> As for the klist_band file generator. I'm working on that intensively
>> and I believe it should be ready in a week or two. The stage it is at
>> now is definitely not user friendly but i'm working on that too. I will
>> let you know when its finished.
>> 
>> Best regards
>> 
>> Maciej Polak
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